4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C25H29N6O3P — CID 155524460

IUPAC4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIInChI=1S/C25H29N6O3P/c1-33-21-16-17(31-12-14-34-15-13-31)8-9-19(21)28-25-29-23-18(10-11-26-23)24(30-25)27-20-6-4-5-7-22(20)35(2,3)32/h4-11,16H,12-15H2,1-3H3,(H3,26,27,28,29,30)
InChIKeyMADATSXKDQVKSH-UHFFFAOYSA-N
MW492.52 g/mol
LogP4.54
Rot. Bonds7

About 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 155524460) has the molecular formula C25H29N6O3P and a molecular weight of 492.52 g/mol. Its IUPAC name is 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID155524460
Molecular FormulaC25H29N6O3P
Molecular Weight492.52 g/mol
Exact Mass492.20
IUPAC Name4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1
InChIInChI=1S/C25H29N6O3P/c1-33-21-16-17(31-12-14-34-15-13-31)8-9-19(21)28-25-29-23-18(10-11-26-23)24(30-25)27-20-6-4-5-7-22(20)35(2,3)32/h4-11,16H,12-15H2,1-3H3,(H3,26,27,28,29,30)
InChIKeyMADATSXKDQVKSH-UHFFFAOYSA-N
XLogP4.54
TPSA104.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.52
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-6-(4-methylpiperazin-1-yl)-3-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155141687
2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 44581728
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 118300644
4-N-[2-(2,3-dihydroindol-1-yl)phenyl]-2-N-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 44581731
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperazin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 56965976
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 134303331
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
N-(2-methoxy-4-morpholin-4-ylphenyl)-4,6-di(piperidin-1-yl)-1,3,5-triazin-2-amine
CID 58865823
4-N-(2-dimethylphosphorylphenyl)-2-N-[4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]-3-propan-2-yloxyphenyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 149277371
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
N-ethyl-N-[3-[2-[2-(2-methoxy-4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]ethenyl]-2-pyridinyl]methanesulfonamide
CID 66980872

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 155524460) is 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2ccccc2P(C)(C)=O)c2cc[nH]c2n1.
What is the InChIKey of 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MADATSXKDQVKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N6O3P/c1-33-21-16-17(31-12-14-34-15-13-31)8-9-19(21)28-25-29-23-18(10-11-26-23)24(30-25)27-20-6-4-5-7-22(20)35(2,3)32/h4-11,16H,12-15H2,1-3H3,(H3,26,27,28,29,30).
What are the key properties of 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 492.52 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 155524460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).